[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid

C27H52O10S — CID 25141454

IUPAC[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H52O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(28)35-19-17-20-36-27-26(31)25(30)24(29)22(37-27)21-38(32,33)34/h22,24-27,29-31H,2-21H2,1H3,(H,32,33,34)/t22-,24-,25+,26-,27+/m1/s1
InChIKeyPKNHOKRJUPZLRD-INFWBLCHSA-N
MW568.77 g/mol
LogP3.89
Rot. Bonds23

About [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid (PubChem CID 25141454) has the molecular formula C27H52O10S and a molecular weight of 568.77 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
PubChem CID25141454
Molecular FormulaC27H52O10S
Molecular Weight568.77 g/mol
Exact Mass568.33
IUPAC Name[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H52O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(28)35-19-17-20-36-27-26(31)25(30)24(29)22(37-27)21-38(32,33)34/h22,24-27,29-31H,2-21H2,1H3,(H,32,33,34)/t22-,24-,25+,26-,27+/m1/s1
InChIKeyPKNHOKRJUPZLRD-INFWBLCHSA-N
XLogP3.89
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.77
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid (CID 25141454) is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)OCCCO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
The InChIKey is PKNHOKRJUPZLRD-INFWBLCHSA-N. The full InChI is InChI=1S/C27H52O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(28)35-19-17-20-36-27-26(31)25(30)24(29)22(37-27)21-38(32,33)34/h22,24-27,29-31H,2-21H2,1H3,(H,32,33,34)/t22-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid has a molecular weight of 568.77 g/mol, XLogP of 3.89, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 25141454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).